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Ligand Binding Sites02:40

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Proteins are dynamic macromolecules that carry out a wide variety of essential processes; however, the activities of most proteins depend on their interactions with other molecules or ions, known as ligands.
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Allosteric proteins have more than one ligand binding site; the binding of a ligand to any of these sites influences the binding of ligands to the other sites. When a protein is allosteric, its binding sites are called coupled or linked.  In the case of enzymes, the site that binds to the substrate is known as the active site and the other site is known as the regulatory site. When a ligand binds to the regulatory site, this leads to conformational changes in the protein that can influence...
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TaLiRAGen: target-aware ligand generation via retrieval-augmented large language models

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No abstract available in PubMed .

Keywords:
Chain-of-thought reasoningConstrained ligand generationEvidence-theoretic normalizationRetrieval-augmented generationStructure-based drug design

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